2,2-dimethyl-4-oxatetracyclo[6.3.1.03,10.06,10]dodecan-5-one

C13H18O2 — CID 158094894

IUPAC2,2-dimethyl-4-oxatetracyclo[6.3.1.03,10.06,10]dodecan-5-one
SMILESCC1(C)C2CC3CC4C(=O)OC1C4(C3)C2
InChIInChI=1S/C13H18O2/c1-12(2)8-3-7-4-9-10(14)15-11(12)13(9,5-7)6-8/h7-9,11H,3-6H2,1-2H3
InChIKeyFONYPCXVQGXMBC-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.37
Rot. Bonds

About 2,2-dimethyl-4-oxatetracyclo[6.3.1.03,10.06,10]dodecan-5-one

2,2-dimethyl-4-oxatetracyclo[6.3.1.03,10.06,10]dodecan-5-one (PubChem CID 158094894) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 2,2-dimethyl-4-oxatetracyclo[6.3.1.03,10.06,10]dodecan-5-one.

Molecular Properties

Compound Name2,2-dimethyl-4-oxatetracyclo[6.3.1.03,10.06,10]dodecan-5-one
PubChem CID158094894
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name2,2-dimethyl-4-oxatetracyclo[6.3.1.03,10.06,10]dodecan-5-one
SMILESCC1(C)C2CC3CC4C(=O)OC1C4(C3)C2
InChIInChI=1S/C13H18O2/c1-12(2)8-3-7-4-9-10(14)15-11(12)13(9,5-7)6-8/h7-9,11H,3-6H2,1-2H3
InChIKeyFONYPCXVQGXMBC-UHFFFAOYSA-N
XLogP2.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

11-hydroxy-8,8-dimethyl-6-oxa-3-thiatricyclo[7.2.1.01,7]dodecan-5-one
CID 22297606
2-hydroxy-4-oxatetracyclo[6.3.1.03,10.06,10]dodecan-5-one
CID 153141936
6-oxatetracyclo[6.3.1.03,10.05,10]dodecan-7-one
CID 154506458
11,11-dimethyltetracyclo[5.3.1.03,9.05,9]undecane
CID 162243036
1,4,4-trimethyladamantane
CID 123338227
8-amino-8-methyl-5-oxatricyclo[4.4.1.13,9]dodecan-4-one
CID 167249898
(1S,6R,10R)-10-hydroxy-9,9-dimethyl-3-oxatricyclo[6.2.1.01,6]undecan-4-one
CID 102328679
2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 58734484
(1R)-2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 129082399
7,7-dimethylbicyclo[3.3.1]nonan-3-one
CID 118703373
(2,2-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-6-yl) prop-2-enoate
CID 141243860
6-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 4737082

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-oxatetracyclo[6.3.1.03,10.06,10]dodecan-5-one?
The IUPAC name of 2,2-dimethyl-4-oxatetracyclo[6.3.1.03,10.06,10]dodecan-5-one (CID 158094894) is 2,2-dimethyl-4-oxatetracyclo[6.3.1.03,10.06,10]dodecan-5-one.
What is the SMILES notation for 2,2-dimethyl-4-oxatetracyclo[6.3.1.03,10.06,10]dodecan-5-one?
The canonical SMILES for 2,2-dimethyl-4-oxatetracyclo[6.3.1.03,10.06,10]dodecan-5-one is CC1(C)C2CC3CC4C(=O)OC1C4(C3)C2.
What is the InChIKey of 2,2-dimethyl-4-oxatetracyclo[6.3.1.03,10.06,10]dodecan-5-one?
The InChIKey is FONYPCXVQGXMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-12(2)8-3-7-4-9-10(14)15-11(12)13(9,5-7)6-8/h7-9,11H,3-6H2,1-2H3.
What are the key properties of 2,2-dimethyl-4-oxatetracyclo[6.3.1.03,10.06,10]dodecan-5-one?
2,2-dimethyl-4-oxatetracyclo[6.3.1.03,10.06,10]dodecan-5-one has a molecular weight of 206.28 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-oxatetracyclo[6.3.1.03,10.06,10]dodecan-5-one is sourced from PubChem (CID 158094894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).